Related papers: Superconducting LaP2H2 with graphenelike phosphoru…
We present detailed electronic structure calculations for CaFe2As2. We investigate in particular the `collapsed' tetragonal and orthorhombic regions of the temperature-pressure phase diagram and find properties that distinguish CaFe2As2…
Graphene exhibits extraordinary electronic and mechanical properties, and extremely high thermal conductivity. Being a very stable atomically thick membrane that can be suspended between two leads, graphene provides a perfect test platform…
We used our developed AI search engine~(InvDesFlow) to perform extensive investigations regarding ambient stable superconducting hydrides. A cubic structure Li$_2$AuH$_6$ with Au-H octahedral motifs is identified to be a candidate. After…
The recent discovery of superconductivity with relatively high transition temperature Tc in the layered iron-based quaternary oxypnictides La[ O1-xFx] FeAs was a real surprise. The excitement generated can be seen by the number of…
We have investigated the pressure-induced phase transition and superconducting properties of niobium disulfide (NbS$_2$) based on the density functional theory. The structures of NbS$_2$ at pressures from 0 to 200 GPa were predicted using…
The search for non-centrosymmetric superconductors that may exhibit unusual physical properties and unconventional superconductivity has yielded the synthesis of a non-centrosymmetric phosphide Mg$_2$Rh$_3$P with an Al$_2$Mo$_3$C-type…
Several research groups have reported on the observation of superconductivity in bilayer graphene structures where single atomic layers of graphene are stacked and then twisted at angles $\theta$ forming Moir\'e superlattices. The…
A search for superconductivity has been carried out on the hexagonal polymorph of Laves-phase CaLi2, a compound for which Feng, Ashcroft, and Hoffmann predict highly anomalous behavior under pressure. No superconductivity is observed above…
Two-dimensional (2D) black phosphorus (i.e., phosphorene) has become a rising star in electronics. Recently, 2D phosphorus oxides with higher stability have been synthesized. In this work, we systematically explore the structures and…
We find that a tetragonal CaBe_2Ge_2-type structure can be stabilized in non-stoichiometric LaPt_{2-x}Ge_{2+x}. We further discovered that tetragonal LaPt_{2-x}Ge_{2+x} with x=0.15 and 0.2 respectively superconduct at Tc=1.85 K and 1.95 K,…
The high pressure structural and electronic evolution of bulk MoS$_2$, an important transition metal layered dichalchogenide, is currently under active investigation. Recent theoretical and experimental work predicted and verified a 2H$_c…
Superconductivity with transition temperature $T_c=1.7$ K has been reported in bilayer graphene [1,2]. The main factors, which may shed light on the mechanism of the formation of this superconductivity, are the following. Superconductivity…
The discovery of superconductivity at 200 K in the hydrogen sulfide system at large pressures [1] was a clear demonstration that hydrogen-rich materials can be high-temperature superconductors. The recent synthesis of LaH$_{10}$ with a…
Hydrogen-rich superhydrides are promising high-Tc superconductors, with superconductivity experimentally observed near room temperature, as shown in recently discovered lanthanide superhydrides at very high pressures, e.g. LaH10 at 170 GPa…
The recent discovery of high temperature superconductivity in nickelate systems has generated tremendous interests in the field of superconductivity. The core issue to understand the superconductivity mechanism is about the superconducting…
The electronic transport properties of graphene-based superlattice structures are investigated. A graphene-based modulation-doped superlattice structure geometry is proposed and consist of periodically arranged alternate layers:…
Based on first-principles simulations and calculations, we explore the evolution of crystal structure, electronic structure and transport properties of quasi 2D layered PdS2 under uniaxial stress and hydrostatic pressure. The coordination…
Recently, superconductivity was discovered at very low densities in slightly misaligned graphene multilayers. Surprisingly, despite extremely low electronic density (about $10^{-4}$ electrons per unit cell), these systems realize…
The electron and phonon spectra, as well as the density of electron and phonon states of the stable orthorhombic structure of hydrogen sulfide (SH2) at pressures 100-180 GPa have been calculated. It is found that the set of parallel planes…
Bulk superconductivity was discovered in BaRh2P2 (Tc = 1.0 K) and BaIr2P2 (Tc = 2.1 K), which are isostructural to (Ba,K)Fe2As2, indicative of the appearance of superconductivity over a wide variety of layered transition metal pnictides.…